LIBMBD K GRID: Difference between revisions

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LIBMBD_K_GRID = [array of three integers]
Default: LIBMBD_K_GRID = determined in libMBD according to the cell shape 

Description: LIBMBD_K_GRID sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_K_GRID allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input k_grid described at the page [4].

Important: This feature is available from VASP.6.5.0 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_METHOD, LIBMBD_K_GRID_SHIFT

Examples that use this tag

References